(2Z)-5,6-dimethoxy-2-{[4-methoxy-3-(propan-2-yloxy)phenyl]methylidene}-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 227819
• 分子式: C22H24O5
• 平均质量: 368.42296
• 单一同位素质量: 368.16237387
• SMILES: C\1(=C/c2cc(OC(C)C)c(cc2)OC)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1ccc(cc1OC(C)C)/C=C\1/Cc2c(C1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H24O5/c1-13(2)27-21-9-14(6-7-18(21)24-3)8-16-10-15-11-19(25-4)20(26-5)12-17(15)22(16)23/h6-9,11-13H,10H2,1-5H3/b16-8-
• InChIKey: AGFQXHXKDZTEHS-PXNMLYILSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-5,6-dimethoxy-2-{[4-methoxy-3-(propan-2-yloxy)phenyl]methylidene}-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: (2Z)-2-[(3-isopropoxy-4-methoxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

登记号

• PubChem SID: 164283729
• PubChem CID: 71754938

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0337005
• LogD (pH = 7.4): 4.0337005
• Log P: 4.0337005
• 摩尔折射率: 104.8923 cm^3
• 极化性: 40.192936 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds